#------------------------------------------------------------------------------
#$Date: 2024-11-01 03:54:44 +0100 (Fri, 01 Nov 2024) $
#$Revision: 295710 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023297
loop_
_publ_author_name
'Mukda, Benjamin A.'
'Dickie, Diane A.'
'Turnbull, Mark M.'
_publ_section_title
;
Salts of 2-amino-5-iodopyridinium
;
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1230
_journal_page_last 1234
_journal_paper_doi 10.1107/S2056989024010259
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C5 H6 I N2) [Co Br0.51 Cl2.48 (C5 H5 I N2)]'
_chemical_formula_moiety 'C5 H6 I N2 +, C5 H5 Br0.51 Cl2.48 Co I1 N2 -'
_chemical_formula_sum 'C10 H11 Br0.51 Cl2.48 Co I2 N4'
_chemical_formula_weight 629.20
_chemical_name_systematic
;
2-Amino-5-iodopyridinium
(2-amino-5-iodopyridine-\kN^1^)bromido/chlorido(0.51/2.48)cobalt(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 107.336(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.6998(7)
_cell_length_b 13.5527(8)
_cell_length_c 13.8518(11)
_cell_measurement_reflns_used 5517
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 28.27
_cell_measurement_theta_min 2.66
_cell_volume 1738.2(2)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2022)
;
_computing_data_collection
;
Bruker Instrument Service v8.5.0.27 & APEX4 v2022.10-1 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT 8.40B (Bruker, 2022)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector CPAD
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device 'Kappa four-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator 'HELIOS double bounce multilayer mirror'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0477
_diffrn_reflns_av_unetI/netI 0.0507
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 15915
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.334
_diffrn_reflns_theta_min 2.152
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.4
_diffrn_source_power 0.07
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 6.099
_exptl_absorpt_correction_T_max 0.4920
_exptl_absorpt_correction_T_min 0.4132
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour blue
_exptl_crystal_density_diffrn 2.404
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1169
_exptl_crystal_size_max 0.114
_exptl_crystal_size_mid 0.072
_exptl_crystal_size_min 0.055
_refine_diff_density_max 1.220
_refine_diff_density_min -0.775
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.085
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 216
_refine_ls_number_reflns 4318
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.084
_refine_ls_R_factor_all 0.0640
_refine_ls_R_factor_gt 0.0402
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+3.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0820
_refine_ls_wR_factor_ref 0.0903
_reflns_number_gt 3139
_reflns_number_total 4318
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2039.cif
_cod_data_source_block 2
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2023297
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.543
_shelx_estimated_absorpt_t_max 0.730
_shelx_hkl_file
;
-1 0 0 0.01 0.12
-1 0 0 0.03 0.19
1 0 0 0.07 0.20
2 0 0 4.49 0.58
-2 0 0 4.41 0.50
-2 0 0 3.74 0.44
-3 0 0 0.54 0.51
3 0 0 -0.07 0.45
-3 0 0 -0.29 0.32
-3 0 0 0.09 0.31
-4 0 0 10.54 1.13
4 0 0 11.00 1.04
-4 0 0 10.48 0.87
-4 0 0 11.82 0.86
5 0 0 0.56 0.59
-5 0 0 1.54 0.75
-5 0 0 0.28 0.45
6 0 0 19.28 1.56
-6 0 0 19.29 1.35
-6 0 0 19.67 1.31
-6 0 0 19.77 1.76
-7 0 0 -0.32 0.49
-7 0 0 -0.34 0.94
-7 0 0 0.54 0.64
7 0 0 -0.25 0.77
-8 0 0 80.53 3.90
-8 0 0 80.81 3.81
-8 0 0 79.02 4.46
-9 0 0 0.47 1.33
-9 0 0 0.09 0.76
-9 0 0 -0.24 0.69
-10 0 0 15.54 1.52
-10 0 0 11.11 1.43
-10 0 0 11.60 2.38
-11 0 0 -0.90 0.81
-11 0 0 -0.75 0.85
-11 0 0 -0.44 1.64
-12 0 0 17.56 1.84
-12 0 0 15.26 2.91
-1 -1 0 12.88 0.68
-1 -1 0 12.41 0.75
1 -1 0 13.51 0.62
1 1 0 13.62 0.72
-2 -1 0 6.30 0.58
2 -1 0 5.60 0.58
-2 -1 0 8.36 0.83
-2 -1 0 6.54 0.66
-2 1 0 6.18 0.46
-2 1 0 6.81 0.64
-2 1 0 6.17 0.44
2 1 0 5.47 0.69
3 -1 0 153.68 6.29
-3 -1 0 159.23 6.26
-3 -1 0 155.74 6.33
-3 -1 0 156.51 6.44
-3 1 0 155.26 6.17
-3 1 0 155.40 6.34
-3 1 0 156.99 6.15
3 1 0 148.73 6.37
4 -1 0 185.66 7.53
-4 -1 0 176.65 7.48
-4 -1 0 190.49 7.44
-4 -1 0 183.30 7.67
-4 1 0 181.10 7.34
-4 1 0 184.25 7.59
4 1 0 178.44 7.59
-4 1 0 188.97 7.33
-5 -1 0 161.32 6.59
-5 -1 0 163.68 6.54
5 -1 0 151.94 6.62
-5 -1 0 157.52 6.84
-5 1 0 155.88 6.42
-5 1 0 158.31 6.74
-5 1 0 159.88 6.41
5 1 0 149.77 6.70
-6 -1 0 1.06 0.89
6 -1 0 -0.64 0.61
-6 -1 0 0.03 0.47
-6 -1 0 0.04 0.50
-6 1 0 1.48 0.90
-6 1 0 -0.43 0.41
6 1 0 -0.37 0.58
-6 1 0 0.36 0.44
-7 -1 0 21.08 1.66
-7 -1 0 15.37 1.37
-7 -1 0 15.81 1.90
-7 1 0 15.26 1.25
-7 1 0 15.15 1.25
-7 1 0 15.89 1.81
7 1 0 20.76 1.71
-8 -1 0 34.46 2.23
-8 -1 0 35.47 2.78
-8 -1 0 36.95 2.20
-8 1 0 35.37 2.72
-8 1 0 33.88 2.07
-8 1 0 34.77 2.04
-9 -1 0 14.43 1.56
-9 -1 0 14.19 1.49
-9 -1 0 15.86 2.37
-9 1 0 11.27 1.32
-9 1 0 11.95 1.32
-9 1 0 11.54 2.14
-10 -1 0 1.32 0.93
-10 -1 0 1.11 1.00
-10 -1 0 2.55 1.80
-10 1 0 0.41 1.68
-10 1 0 1.38 0.84
-10 1 0 1.48 0.82
-11 -1 0 6.76 1.30
-11 -1 0 2.47 1.11
-11 -1 0 4.47 2.04
-11 1 0 4.62 1.10
-11 1 0 3.25 1.99
-12 -1 0 9.65 1.57
-12 -1 0 13.01 2.84
-12 1 0 10.19 1.44
-12 1 0 7.60 2.36
0 -2 0 31.77 1.35
0 -2 0 32.21 1.33
0 2 0 30.67 1.33
-1 -2 0 263.83 10.35
-1 -2 0 271.84 10.30
-1 -2 0 263.19 10.34
1 2 0 256.31 10.32
-2 -2 0 2.01 0.49
-2 -2 0 2.58 0.49
-2 -2 0 2.75 0.64
-2 2 0 3.33 0.47
2 2 0 1.88 0.57
-3 -2 0 0.90 0.43
-3 -2 0 0.51 0.58
3 -2 0 0.01 0.38
-3 -2 0 0.27 0.46
-3 2 0 0.42 0.46
-3 2 0 0.34 0.25
-3 2 0 0.49 0.24
-4 -2 0 48.22 2.40
-4 -2 0 51.76 2.35
-4 -2 0 52.20 2.61
-4 2 0 47.52 2.09
4 2 0 47.12 2.48
-4 2 0 47.66 2.40
-4 2 0 44.88 2.09
5 -2 0 75.51 3.52
-5 2 0 81.70 3.29
-5 2 0 72.99 3.62
-5 2 0 77.58 3.29
5 2 0 77.82 3.73
-6 -2 0 16.73 1.38
-6 -2 0 15.47 1.74
-6 -2 0 18.57 1.37
-6 2 0 15.91 1.73
-6 2 0 17.51 1.13
6 2 0 17.05 1.53
-7 -2 0 22.48 2.17
-7 -2 0 20.77 1.66
-7 -2 0 20.25 1.59
-7 2 0 22.36 1.96
-7 2 0 22.31 1.39
-7 2 0 21.81 1.38
7 2 0 21.18 1.75
-8 -2 0 20.52 2.31
-8 -2 0 17.61 1.62
-8 -2 0 17.47 1.69
-8 2 0 18.68 1.39
-8 2 0 20.40 1.41
-8 2 0 18.91 2.07
-9 -2 0 84.46 5.05
-9 -2 0 83.15 4.31
-9 -2 0 82.37 4.16
-9 2 0 77.86 3.78
-9 2 0 84.83 4.73
-9 2 0 79.87 3.78
-10 -2 0 15.60 2.53
-10 -2 0 11.53 1.58
-10 2 0 14.64 1.84
-10 2 0 13.31 1.37
-11 -2 0 0.69 1.10
-11 -2 0 -0.28 0.91
-11 -2 0 -0.33 1.60
-11 2 0 0.29 0.80
-11 2 0 -1.30 1.56
-11 2 0 -0.11 0.78
-12 -2 0 4.46 3.83
-12 -2 0 0.73 1.37
-12 2 0 4.63 2.10
-12 2 0 1.57 0.97
0 -3 0 0.08 0.30
0 -3 0 -0.12 0.34
0 3 0 -0.03 0.29
-1 -3 0 7.11 0.70
1 -3 0 5.96 0.40
-1 -3 0 6.25 0.71
-1 -3 0 6.37 0.62
1 3 0 6.90 0.67
-1 3 0 4.89 0.44
-2 -3 0 101.43 4.39
-2 -3 0 105.47 4.30
-2 -3 0 107.26 4.40
2 3 0 99.56 4.36
-2 3 0 101.88 4.12
-3 -3 0 39.34 2.03
-3 -3 0 38.46 1.92
-3 -3 0 38.58 2.10
3 3 0 36.69 2.02
-3 3 0 38.87 1.82
-4 -3 0 309.66 12.83
-4 -3 0 314.18 12.60
-4 -3 0 312.87 12.69
-4 3 0 313.81 12.55
4 3 0 308.33 12.74
-4 3 0 314.44 12.34
-4 3 0 335.40 12.25
-5 -3 0 56.83 2.71
-5 -3 0 55.78 3.04
-5 -3 0 51.06 2.73
-5 3 0 51.79 2.31
-5 3 0 53.02 2.72
-5 3 0 54.77 2.31
5 3 0 54.53 2.89
-6 -3 0 1.34 0.65
-6 -3 0 0.57 0.67
-6 -3 0 -1.16 0.75
-6 3 0 0.48 0.38
6 3 0 0.55 0.82
-6 3 0 1.70 0.86
-6 3 0 0.39 0.37
-7 -3 0 1.42 1.18
-7 -3 0 1.63 0.82
-7 -3 0 0.88 0.68
-7 3 0 0.23 0.42
-7 3 0 0.28 0.45
-7 3 0 0.82 0.92
-8 -3 0 58.50 3.75
-8 -3 0 53.02 3.03
-8 -3 0 55.98 3.13
-8 3 0 54.76 3.35
-8 3 0 53.05 2.60
-8 3 0 54.58 2.61
-9 -3 0 17.45 1.86
-9 -3 0 16.24 2.01
-9 3 0 16.17 1.31
-9 3 0 15.47 1.30
-9 3 0 17.44 2.20
-10 -3 0 4.78 1.20
-10 -3 0 3.52 2.26
-10 -3 0 4.27 1.98
-10 3 0 4.49 0.84
-10 3 0 3.88 0.85
-10 3 0 2.54 1.60
-11 -3 0 2.18 1.14
-11 -3 0 2.26 1.22
-11 -3 0 4.01 2.09
-11 3 0 5.63 1.00
-11 3 0 4.93 0.93
-11 3 0 3.42 1.85
-12 -3 0 24.25 2.64
-12 -3 0 24.97 5.46
-12 3 0 24.40 1.79
-12 3 0 25.27 3.19
0 -4 0 407.03 15.58
0 -4 0 405.04 15.56
0 -4 0 410.62 15.62
0 4 0 380.06 15.53
-1 -4 0 17.76 0.99
-1 -4 0 15.22 1.04
1 -4 0 15.23 0.79
-1 -4 0 15.82 1.04
1 4 0 14.14 0.99
-1 4 0 13.61 0.74
-2 -4 0 11.84 0.92
-2 -4 0 11.21 1.03
2 4 0 11.85 1.00
-2 4 0 11.92 0.65
-3 -4 0 1.29 0.73
-3 -4 0 0.46 0.45
-3 -4 0 0.64 0.54
-3 4 0 2.08 0.45
3 4 0 1.67 0.67
-4 -4 0 252.24 10.06
-4 -4 0 248.82 10.16
-4 -4 0 246.91 10.29
-4 4 0 250.28 9.92
4 4 0 240.27 10.17
-5 -4 0 86.52 4.15
-5 -4 0 83.57 3.79
-5 -4 0 82.47 3.87
-5 4 0 74.85 3.66
-5 4 0 79.78 3.24
-5 4 0 80.49 3.24
5 4 0 79.71 3.94
-6 -4 0 6.97 1.42
-6 -4 0 6.96 1.09
-6 -4 0 8.04 1.18
-6 4 0 9.97 1.36
-6 4 0 7.33 0.62
6 4 0 7.53 1.29
-6 4 0 6.38 0.59
-7 -4 0 2.71 0.97
-7 -4 0 2.34 0.85
-7 -4 0 3.99 1.40
-7 4 0 3.08 0.54
-7 4 0 4.03 1.14
-8 -4 0 198.64 8.43
-8 -4 0 199.15 9.04
-8 -4 0 189.06 8.45
-8 4 0 193.60 8.59
-8 4 0 187.77 7.77
-9 -4 0 13.86 1.75
-9 -4 0 13.93 1.83
-9 -4 0 14.57 2.46
-9 4 0 18.22 2.35
-9 4 0 14.58 1.16
-10 -4 0 9.74 2.30
-10 -4 0 9.43 1.54
-10 4 0 8.70 1.98
-10 4 0 8.17 0.96
-11 -4 0 -0.37 0.94
-11 -4 0 0.18 1.93
-11 4 0 0.20 0.98
-11 4 0 -0.53 1.47
-11 4 0 -0.12 0.70
-12 -4 0 2.72 2.28
-12 -4 0 3.61 1.32
-12 4 0 4.06 0.86
-12 4 0 3.45 1.98
0 -5 0 0.16 0.46
0 -5 0 -0.17 0.36
0 -5 0 0.26 0.32
0 5 0 -0.20 0.33
-1 -5 0 6.97 0.72
1 -5 0 7.54 0.59
-1 -5 0 6.97 0.80
-1 -5 0 7.32 0.89
1 5 0 6.54 0.74
-1 5 0 7.06 0.49
-2 -5 0 72.36 3.41
-2 -5 0 77.01 3.47
-2 -5 0 75.08 3.32
-2 5 0 74.74 3.02
-3 -5 0 62.92 3.02
-3 -5 0 59.93 2.79
-3 -5 0 57.59 2.87
-3 5 0 55.76 2.47
3 5 0 55.88 2.86
-4 -5 0 227.44 9.18
-4 -5 0 236.56 9.72
-4 -5 0 219.80 9.26
-4 5 0 218.24 8.91
4 5 0 214.12 9.26
-5 -5 0 167.65 7.02
-5 -5 0 161.29 7.09
-5 -5 0 165.81 7.33
-5 5 0 163.27 6.83
5 5 0 161.61 7.16
-6 -5 0 2.41 0.84
-6 -5 0 3.19 0.99
-6 -5 0 0.91 1.06
-6 5 0 2.60 0.91
6 5 0 2.09 0.95
-7 -5 0 9.50 1.35
-7 -5 0 11.19 1.50
-7 -5 0 11.67 2.02
-7 5 0 14.18 1.88
-8 -5 0 -0.30 1.17
-8 -5 0 0.32 0.97
-8 -5 0 -0.63 0.71
-8 5 0 0.38 1.07
-8 5 0 0.08 0.40
-9 -5 0 24.44 2.51
-9 -5 0 21.74 2.87
-9 -5 0 32.11 2.41
-9 5 0 31.12 1.53
-9 5 0 32.17 1.53
-9 5 0 30.54 2.65
-10 -5 0 0.39 1.72
-10 -5 0 1.57 1.08
-10 5 0 0.70 0.54
-10 5 0 2.79 1.56
-10 5 0 0.90 0.57
-11 -5 0 4.21 1.31
-11 -5 0 10.70 2.64
-11 5 0 6.33 1.84
-11 5 0 4.84 0.72
-11 5 0 4.53 0.72
0 -6 0 34.36 1.78
0 -6 0 37.45 1.77
0 -6 0 37.11 1.84
0 6 0 35.33 1.70
-1 -6 0 454.87 17.66
-1 -6 0 444.95 17.74
1 -6 0 468.37 17.51
1 -6 0 467.55 17.53
-1 -6 0 460.51 17.74
-1 6 0 436.85 17.39
1 6 0 420.06 17.62
-2 -6 0 27.41 1.61
-2 -6 0 27.75 1.69
2 -6 0 29.18 1.25
-2 -6 0 26.01 1.75
2 -6 0 30.76 1.26
2 6 0 25.00 1.65
-3 -6 0 11.05 1.43
-3 -6 0 8.28 1.00
-3 -6 0 9.01 1.09
-3 6 0 8.89 0.64
3 6 0 10.03 1.26
-4 -6 0 37.93 2.92
-4 -6 0 36.78 2.35
-4 -6 0 35.55 2.18
-4 6 0 33.96 1.74
4 6 0 38.45 2.25
-5 -6 0 7.50 1.17
-5 -6 0 7.40 1.50
-5 -6 0 10.12 1.28
-5 6 0 8.22 0.98
-6 -6 0 4.27 1.04
-6 -6 0 5.41 1.48
6 6 0 3.21 1.34
-6 6 0 5.41 1.00
-7 -6 0 31.97 2.23
-7 -6 0 35.29 2.29
-7 -6 0 29.98 2.76
-7 6 0 27.00 2.12
-8 -6 0 31.69 2.54
-8 -6 0 28.73 4.08
-8 6 0 27.56 2.28
-9 -6 0 23.08 2.19
-9 -6 0 23.10 3.03
-9 6 0 23.26 2.32
-10 -6 0 1.31 1.88
-10 -6 0 1.32 1.08
-10 6 0 -0.13 1.33
-11 -6 0 2.29 1.45
-11 -6 0 2.05 2.19
-11 6 0 0.07 1.68
0 -7 0 0.18 0.42
0 -7 0 0.76 0.63
0 -7 0 0.87 0.45
0 7 0 0.13 0.41
-1 -7 0 2.05 0.75
-1 -7 0 2.51 0.61
1 -7 0 2.72 0.50
1 -7 0 2.61 0.51
-1 7 0 2.81 0.39
1 7 0 3.97 0.69
-2 -7 0 0.37 0.52
-2 -7 0 0.70 0.55
-2 -7 0 1.10 0.81
2 -7 0 0.62 0.29
2 7 0 0.69 0.62
-3 -7 0 5.96 1.18
-3 -7 0 6.99 1.00
-3 -7 0 5.61 0.97
3 7 0 4.84 0.98
-4 -7 0 315.99 12.37
-4 -7 0 307.57 12.62
-4 -7 0 298.76 12.45
4 7 0 285.99 12.40
-4 7 0 305.57 11.87
-5 -7 0 16.49 1.95
-5 -7 0 16.85 1.62
-5 -7 0 16.26 1.53
-5 7 0 16.28 1.20
5 7 0 17.64 1.73
-6 -7 0 22.33 2.36
-6 -7 0 22.83 1.88
-6 -7 0 24.63 1.92
-6 7 0 21.52 1.60
-7 -7 0 14.45 1.68
-7 -7 0 15.35 2.38
-7 7 0 12.64 1.49
-8 -7 0 4.30 1.30
-8 -7 0 4.69 1.89
-8 7 0 7.60 1.42
-9 -7 0 7.77 2.12
-9 7 0 6.99 1.54
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2 -2 -9 73.13 3.56
2 -2 -9 74.80 4.10
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2 2 -9 74.93 3.58
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1 -2 -9 17.17 1.96
1 -2 -9 17.96 1.36
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1 2 -9 17.49 1.35
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0 -2 9 38.46 2.18
0 -2 -9 37.61 2.15
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0 2 -9 36.95 2.72
0 2 -9 36.46 2.11
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1 -2 9 0.55 0.64
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1 2 9 0.61 0.66
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2 -2 9 17.93 1.56
2 2 9 16.23 1.64
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3 -2 9 6.18 1.13
3 2 9 6.71 1.27
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4 -2 9 7.12 1.20
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5 -2 9 -0.43 0.79
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6 -2 9 67.38 3.72
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6 2 9 65.98 3.97
7 -2 9 0.49 1.05
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7 2 9 0.39 1.15
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8 -2 9 9.66 1.67
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8 2 9 5.11 1.57
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7 -3 -9 43.32 2.93
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5 -3 -9 -0.25 0.46
5 -3 -9 1.49 1.16
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5 3 -9 -0.71 0.91
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4 -3 -9 0.31 1.03
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3 -3 -9 109.65 5.14
3 -3 -9 115.94 5.68
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3 3 -9 114.29 5.20
3 3 -9 115.56 5.86
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2 -3 -9 15.53 2.04
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2 3 -9 15.17 2.34
2 3 -9 12.45 1.24
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1 3 -9 2.76 1.30
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1 3 -9 2.88 0.71
0 -3 9 72.33 3.46
0 3 -9 71.20 3.38
0 3 9 69.38 3.50
0 3 -9 65.67 4.02
1 -3 9 175.27 7.50
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1 3 9 177.20 7.62
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2 -3 9 36.46 2.19
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3 3 9 0.98 0.90
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7 -4 -9 81.02 4.70
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6 -4 -9 3.99 1.38
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5 -4 -9 17.93 1.53
5 4 -9 21.83 1.52
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3 -4 -9 172.63 7.35
3 -4 -9 164.49 7.76
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2 -4 -9 5.99 0.95
2 -4 -9 8.88 1.57
2 4 -9 7.22 1.60
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2 4 -9 6.57 0.96
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1 -4 -9 7.43 1.01
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1 4 -9 8.01 1.72
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0 -4 -9 1.45 0.67
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3 -4 9 5.61 1.05
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5 -4 9 114.82 5.20
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3 -5 -9 33.07 2.56
3 -5 -9 35.86 1.97
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2 -5 -9 15.15 1.87
2 -5 -9 19.84 1.33
2 5 -9 15.17 1.43
2 5 -9 21.61 2.18
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1 -5 -9 0.21 0.50
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1 5 -9 0.17 1.06
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;
TITL mo_ClarkU_Turnbull_BM_I_127a_X in P2(1)/n
bm127a.res
created by SHELXL-2019/3 at 16:17:49 on 08-Sep-2024
CELL 0.71073 9.69980 13.55270 13.85180 90.0000 107.3362 90.0000
ZERR 4.00 0.00070 0.00080 0.00110 0.0000 0.0026 0.0000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N CL CO BR I
UNIT 40 44 16 9.94 4 2.06 8
TEMP -173.150
SIZE 0.055 0.072 0.114
L.S. 10
ACTA
BOND $H
HTAB
CONF
ISOR Br1 0.015
HTAB N12 Cl2
EQIV $1 -x+1/2, y-1/2, -z-1/2
HTAB N12 Br1_$1
EQIV $2 x+1/2, -y+3/2, z-1/2
HTAB N22 Br1_$2
EQIV $3 x+3/2, -y+3/2, z-1/2
HTAB N22 I15_$3
EQIV $4 -x+1, -y+2, -z-1
HTAB N22 Br3_$4
EQIV $5 x+1, y, z
WGHT 0.033400 3.182200
FVAR 0.07579 0.20338 0.31136
CO1 5 0.138119 0.971740 -0.269552 11.00000 0.01729 0.01758 =
0.02313 0.00055 0.00567 -0.00072
PART 1
BR1 6 0.365048 1.000648 -0.155638 21.00000 0.01080 0.05351 =
0.04151 0.00634 0.01424 -0.00034
PART 2
CL1 4 0.364865 0.999505 -0.154753 -21.00000 0.02622 0.00449 =
0.02099 -0.00067 0.00623 0.00054
PART 0
CL2 4 0.164788 0.929516 -0.421179 11.00000 0.01731 0.02130 =
0.02144 0.00090 0.00503 0.00028
PART 1
BR3 6 -0.024728 1.103674 -0.294723 31.00000 0.01684 0.02013 =
0.00941 0.00165 0.00372 0.00371
PART 2
CL3 4 -0.026103 1.099352 -0.295466 -31.00000 0.04676 0.01878 =
0.05273 -0.00086 0.01830 0.00009
PART 0
N11 3 0.048632 0.860362 -0.210065 11.00000 0.01564 0.01478 =
0.02141 0.00032 0.00379 -0.00047
N12 3 0.144781 0.735859 -0.283664 11.00000 0.03488 0.01918 =
0.02318 -0.00174 0.00978 0.00241
H12A 2 0.169747 0.778874 -0.319474 11.00000 -1.20000
H12B 2 0.146107 0.676814 -0.305482 11.00000 -1.20000
C12 1 0.066755 0.763984 -0.223873 11.00000 0.01603 0.01843 =
0.02432 -0.00476 0.00167 0.00205
C13 1 0.002453 0.692380 -0.176255 11.00000 0.02283 0.02123 =
0.02529 -0.00330 -0.00134 -0.00061
AFIX 43
H13 2 0.012753 0.624131 -0.188153 11.00000 -1.20000
AFIX 0
C14 1 -0.074161 0.721862 -0.113366 11.00000 0.01793 0.02620 =
0.02442 0.00470 -0.00134 -0.00751
AFIX 43
H14 2 -0.116299 0.674373 -0.080308 11.00000 -1.20000
AFIX 0
I15 7 -0.199688 0.877615 -0.000221 11.00000 0.02164 0.03057 =
0.02348 -0.00071 0.00868 -0.00515
C15 1 -0.090343 0.823474 -0.097792 11.00000 0.01475 0.02410 =
0.02466 -0.00302 0.00177 -0.00341
C16 1 -0.028565 0.888774 -0.147458 11.00000 0.01908 0.01971 =
0.02398 -0.00246 0.00220 -0.00121
AFIX 43
H16 2 -0.040037 0.957340 -0.137836 11.00000 -1.20000
AFIX 0
N21 3 0.833696 0.852400 -0.489799 11.00000 0.02067 0.01973 =
0.02458 -0.00085 0.00496 -0.00456
H21 2 0.882390 0.896265 -0.522122 11.00000 -1.20000
C22 1 0.851715 0.754820 -0.503360 11.00000 0.01491 0.02099 =
0.02351 -0.00336 0.00202 -0.00004
N22 3 0.930718 0.727052 -0.561188 11.00000 0.02537 0.02325 =
0.03792 -0.00312 0.01351 0.00046
H22A 2 0.946263 0.665205 -0.570756 11.00000 -1.20000
H22B 2 0.962004 0.774547 -0.602445 11.00000 -1.20000
C23 1 0.785817 0.689636 -0.451279 11.00000 0.01958 0.01707 =
0.02798 0.00105 0.00341 -0.00316
AFIX 43
H23 2 0.796975 0.620461 -0.457159 11.00000 -1.20000
AFIX 0
C24 1 0.706149 0.724714 -0.392487 11.00000 0.01620 0.02142 =
0.02492 0.00286 0.00319 -0.00370
AFIX 43
H24 2 0.662676 0.680358 -0.357108 11.00000 -1.20000
AFIX 0
C25 1 0.688846 0.828129 -0.384692 11.00000 0.01324 0.03031 =
0.01808 -0.00372 -0.00180 -0.00075
I25 7 0.560351 0.886569 -0.300941 11.00000 0.01950 0.02741 =
0.03082 0.00033 0.00938 0.00454
C26 1 0.753492 0.889092 -0.433121 11.00000 0.01773 0.01666 =
0.02517 -0.00362 0.00460 0.00288
AFIX 43
H26 2 0.743268 0.958429 -0.427857 11.00000 -1.20000
AFIX 0
HKLF 4
REM mo_ClarkU_Turnbull_BM_I_127a_X in P2(1)/n
REM wR2 = 0.0903, GooF = S = 1.085, Restrained GooF = 1.084 for all data
REM R1 = 0.0402 for 3139 Fo > 4sig(Fo) and 0.0640 for all 4318 data
REM 216 parameters refined using 6 restraints
END
WGHT 0.0334 3.1824
REM Instructions for potential hydrogen bonds
HTAB N12 Cl2
HTAB N12 Br1_$1
HTAB C13 I25_$1
HTAB C16 Br3
HTAB N21 Cl2_$5
HTAB N21 Cl2_$4
HTAB N22 Br1_$2
HTAB N22 Br3_$4
HTAB C24 Br3_$1
HTAB C26 Cl2_$4
REM Highest difference peak 1.220, deepest hole -0.775, 1-sigma level 0.196
Q1 1 -0.1943 0.8207 -0.0023 11.00000 0.05 1.22
Q2 1 0.5552 0.8243 -0.2941 11.00000 0.05 1.21
Q3 1 0.5615 0.9427 -0.2672 11.00000 0.05 1.02
Q4 1 0.5214 0.8765 -0.3568 11.00000 0.05 0.95
Q5 1 0.0206 1.1655 -0.2978 11.00000 0.05 0.91
Q6 1 -0.2249 0.9473 0.0182 11.00000 0.05 0.91
Q7 1 0.4983 0.8884 -0.2941 11.00000 0.05 0.88
Q8 1 0.0947 0.8967 -0.2611 11.00000 0.05 0.80
Q9 1 0.4222 0.9222 -0.2819 11.00000 0.05 0.77
Q10 1 -0.1314 0.9401 0.0004 11.00000 0.05 0.76
Q11 1 -0.2287 0.9013 -0.0567 11.00000 0.05 0.74
Q12 1 0.2547 0.9627 -0.1741 11.00000 0.05 0.74
Q13 1 -0.2789 0.8763 -0.0156 11.00000 0.05 0.68
Q14 1 0.1405 0.9607 -0.3845 11.00000 0.05 0.67
Q15 1 -0.0601 0.7776 -0.1102 11.00000 0.05 0.67
Q16 1 0.1842 1.0457 -0.2746 11.00000 0.05 0.67
Q17 1 -0.1371 0.8820 -0.0115 11.00000 0.05 0.67
Q18 1 0.5625 0.9242 -0.3408 11.00000 0.05 0.66
Q19 1 0.4307 1.0013 -0.1151 11.00000 0.05 0.65
Q20 1 0.2453 0.9070 -0.2324 11.00000 0.05 0.64
;
_shelx_res_checksum 18849
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.13812(7) 0.97174(5) -0.26955(6) 0.01941(17) Uani d 1 . .
Br Br1 0.3650(11) 1.0006(8) -0.1556(9) 0.034(4) Uani d 0.203(5) A 1
Cl Cl1 0.3649(7) 0.9995(3) -0.1548(5) 0.0174(19) Uani d 0.797(5) A 2
Cl Cl2 0.16479(13) 0.92952(9) -0.42118(10) 0.0202(3) Uani d 1 . .
Br Br3 -0.0247(7) 1.1037(7) -0.2947(4) 0.0155(17) Uani d 0.311(6) A 1
Cl Cl3 -0.0261(11) 1.0994(9) -0.2955(7) 0.039(4) Uani d 0.689(6) A 2
N N11 0.0486(4) 0.8604(3) -0.2101(3) 0.0177(9) Uani d 1 . .
N N12 0.1448(5) 0.7359(4) -0.2837(4) 0.0255(11) Uani d 1 . .
H H12A 0.170(6) 0.779(5) -0.319(5) 0.031 Uiso d 1 . .
H H12B 0.146(7) 0.677(5) -0.305(5) 0.031 Uiso d 1 . .
C C12 0.0668(5) 0.7640(4) -0.2239(4) 0.0205(11) Uani d 1 . .
C C13 0.0025(6) 0.6924(4) -0.1763(4) 0.0250(13) Uani d 1 . .
H H13 0.012753 0.624131 -0.188153 0.030 Uiso calc 1 . .
C C14 -0.0742(5) 0.7219(4) -0.1134(4) 0.0245(12) Uani d 1 . .
H H14 -0.116299 0.674373 -0.080308 0.029 Uiso calc 1 . .
I I15 -0.19969(4) 0.87761(3) -0.00022(3) 0.02480(11) Uani d 1 . .
C C15 -0.0903(5) 0.8235(4) -0.0978(4) 0.0221(12) Uani d 1 . .
C C16 -0.0286(5) 0.8888(4) -0.1475(4) 0.0218(12) Uani d 1 . .
H H16 -0.040037 0.957340 -0.137836 0.026 Uiso calc 1 . .
N N21 0.8337(5) 0.8524(3) -0.4898(4) 0.0220(10) Uani d 1 . .
H H21 0.882(6) 0.896(4) -0.522(4) 0.026 Uiso d 1 . .
C C22 0.8517(5) 0.7548(4) -0.5034(4) 0.0206(11) Uani d 1 . .
N N22 0.9307(5) 0.7271(4) -0.5612(4) 0.0280(11) Uani d 1 . .
H H22A 0.946(7) 0.665(5) -0.571(5) 0.034 Uiso d 1 . .
H H22B 0.962(6) 0.775(5) -0.602(5) 0.034 Uiso d 1 . .
C C23 0.7858(5) 0.6896(4) -0.4513(4) 0.0223(12) Uani d 1 . .
H H23 0.796975 0.620461 -0.457159 0.027 Uiso calc 1 . .
C C24 0.7061(5) 0.7247(4) -0.3925(4) 0.0215(12) Uani d 1 . .
H H24 0.662676 0.680358 -0.357108 0.026 Uiso calc 1 . .
C C25 0.6888(5) 0.8281(4) -0.3847(4) 0.0220(12) Uani d 1 . .
I I25 0.56035(4) 0.88657(3) -0.30094(3) 0.02550(11) Uani d 1 . .
C C26 0.7535(5) 0.8891(4) -0.4331(4) 0.0202(11) Uani d 1 . .
H H26 0.743268 0.958429 -0.427857 0.024 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0173(3) 0.0176(4) 0.0231(4) -0.0007(3) 0.0057(3) 0.0006(3)
Br1 0.011(5) 0.054(6) 0.042(8) 0.000(4) 0.014(4) 0.006(5)
Cl1 0.026(4) 0.0045(18) 0.021(3) 0.0005(17) 0.006(2) -0.0007(17)
Cl2 0.0173(5) 0.0213(7) 0.0214(7) 0.0003(5) 0.0050(5) 0.0009(5)
Br3 0.017(3) 0.020(3) 0.009(2) 0.004(2) 0.0037(19) 0.002(2)
Cl3 0.047(6) 0.019(4) 0.053(6) 0.000(3) 0.018(4) -0.001(3)
N11 0.0156(19) 0.015(2) 0.021(2) -0.0005(17) 0.0038(17) 0.0003(18)
N12 0.035(3) 0.019(3) 0.023(3) 0.002(2) 0.010(2) -0.002(2)
C12 0.016(2) 0.018(3) 0.024(3) 0.002(2) 0.002(2) -0.005(2)
C13 0.023(3) 0.021(3) 0.025(3) -0.001(2) -0.001(2) -0.003(2)
C14 0.018(2) 0.026(3) 0.024(3) -0.008(2) -0.001(2) 0.005(2)
I15 0.02164(18) 0.0306(2) 0.0235(2) -0.00515(15) 0.00868(14) -0.00071(16)
C15 0.015(2) 0.024(3) 0.025(3) -0.003(2) 0.002(2) -0.003(2)
C16 0.019(2) 0.020(3) 0.024(3) -0.001(2) 0.002(2) -0.002(2)
N21 0.021(2) 0.020(2) 0.025(3) -0.0046(19) 0.0050(19) -0.0008(19)
C22 0.015(2) 0.021(3) 0.024(3) 0.000(2) 0.002(2) -0.003(2)
N22 0.025(2) 0.023(3) 0.038(3) 0.000(2) 0.014(2) -0.003(2)
C23 0.020(2) 0.017(3) 0.028(3) -0.003(2) 0.003(2) 0.001(2)
C24 0.016(2) 0.021(3) 0.025(3) -0.004(2) 0.003(2) 0.003(2)
C25 0.013(2) 0.030(3) 0.018(3) -0.001(2) -0.002(2) -0.004(2)
I25 0.01950(17) 0.0274(2) 0.0308(2) 0.00454(15) 0.00938(15) 0.00033(16)
C26 0.018(2) 0.017(3) 0.025(3) 0.003(2) 0.005(2) -0.004(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Co1 Cl2 . . 111.63(13) y
N11 Co1 Cl3 . . 105.1(3) y
Cl2 Co1 Cl3 . . 108.0(2) y
N11 Co1 Br1 . . 106.4(3) ?
Cl2 Co1 Br1 . . 109.0(3) ?
N11 Co1 Cl1 . . 105.87(18) y
Cl2 Co1 Cl1 . . 109.17(16) y
Cl3 Co1 Cl1 . . 116.9(3) y
N11 Co1 Br3 . . 106.1(2) ?
Cl2 Co1 Br3 . . 108.25(15) ?
Br1 Co1 Br3 . . 115.6(3) ?
C12 N11 C16 . . 119.2(5) ?
C12 N11 Co1 . . 125.2(4) ?
C16 N11 Co1 . . 115.5(3) ?
C12 N12 H12A . . 119(4) ?
C12 N12 H12B . . 124(4) ?
H12A N12 H12B . . 114(6) ?
N12 C12 N11 . . 119.4(5) ?
N12 C12 C13 . . 120.2(5) ?
N11 C12 C13 . . 120.4(5) ?
C14 C13 C12 . . 119.7(5) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C13 C14 C15 . . 119.4(5) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C16 C15 C14 . . 118.1(5) ?
C16 C15 I15 . . 118.9(4) ?
C14 C15 I15 . . 123.0(4) ?
N11 C16 C15 . . 123.1(5) ?
N11 C16 H16 . . 118.4 ?
C15 C16 H16 . . 118.4 ?
C26 N21 C22 . . 124.0(5) ?
C26 N21 H21 . . 120(4) ?
C22 N21 H21 . . 116(4) ?
N22 C22 N21 . . 119.1(5) ?
N22 C22 C23 . . 124.5(5) ?
N21 C22 C23 . . 116.4(5) ?
C22 N22 H22A . . 122(4) ?
C22 N22 H22B . . 121(4) ?
H22A N22 H22B . . 117(6) ?
C24 C23 C22 . . 120.8(5) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C23 C24 C25 . . 119.4(5) ?
C23 C24 H24 . . 120.3 ?
C25 C24 H24 . . 120.3 ?
C26 C25 C24 . . 119.3(5) ?
C26 C25 I25 . . 119.4(4) ?
C24 C25 I25 . . 121.2(4) ?
C25 C26 N21 . . 120.1(5) ?
C25 C26 H26 . . 119.9 ?
N21 C26 H26 . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N11 . 2.034(4) y
Co1 Cl2 . 2.2648(15) y
Co1 Cl3 . 2.306(11) y
Co1 Br1 . 2.328(11) y
Co1 Cl1 . 2.329(6) y
Co1 Br3 . 2.342(8) y
N11 C12 . 1.339(6) ?
N11 C16 . 1.359(7) ?
N12 C12 . 1.333(7) ?
N12 H12A . 0.85(6) ?
N12 H12B . 0.86(7) ?
C12 C13 . 1.418(8) ?
C13 C14 . 1.363(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.410(8) ?
C14 H14 . 0.9500 ?
I15 C15 . 2.084(6) ?
C15 C16 . 1.364(8) ?
C16 H16 . 0.9500 ?
N21 C26 . 1.354(7) ?
N21 C22 . 1.354(7) ?
N21 H21 . 0.95(6) ?
C22 N22 . 1.318(7) ?
C22 C23 . 1.409(8) ?
N22 H22A . 0.87(7) ?
N22 H22B . 0.97(6) ?
C23 C24 . 1.364(8) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.420(8) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.333(8) ?
C25 I25 . 2.095(6) ?
C26 H26 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N12 H12A Cl2 . 0.85(6) 2.47(7) 3.282(6) 160(5) yes
N12 H12B Br1 2_544 0.86(7) 2.44(7) 3.291(12) 170(6) yes
N22 H22A Br1 4_675 0.87(7) 2.55(7) 3.338(12) 151(5) yes
N22 H22A I15 4_775 0.87(7) 3.33(6) 3.711(5) 110(5) ?
N22 H22B Br3 3_674 0.97(6) 2.37(7) 3.341(10) 176(5) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 N12 . . . . -178.7(5) ?
Co1 N11 C12 N12 . . . . -2.5(7) ?
C16 N11 C12 C13 . . . . 1.9(7) ?
Co1 N11 C12 C13 . . . . 178.2(4) ?
N12 C12 C13 C14 . . . . 178.4(5) ?
N11 C12 C13 C14 . . . . -2.2(8) ?
C12 C13 C14 C15 . . . . 1.0(8) ?
C13 C14 C15 C16 . . . . 0.4(8) ?
C13 C14 C15 I15 . . . . -178.1(4) ?
C12 N11 C16 C15 . . . . -0.5(8) ?
Co1 N11 C16 C15 . . . . -177.1(4) ?
C14 C15 C16 N11 . . . . -0.7(8) ?
I15 C15 C16 N11 . . . . 177.9(4) ?
C26 N21 C22 N22 . . . . 179.2(5) ?
C26 N21 C22 C23 . . . . -2.4(7) ?
N22 C22 C23 C24 . . . . 179.7(5) ?
N21 C22 C23 C24 . . . . 1.3(7) ?
C22 C23 C24 C25 . . . . 0.5(8) ?
C23 C24 C25 C26 . . . . -1.5(8) ?
C23 C24 C25 I25 . . . . 177.2(4) ?
C24 C25 C26 N21 . . . . 0.6(8) ?
I25 C25 C26 N21 . . . . -178.2(4) ?
C22 N21 C26 C25 . . . . 1.5(8) ?